3-ethyl-8-[(3-methyl-1H-indol-2-yl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 762243
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: c1([nH]c2c(c1C)cccc2)CN1CCC2(OC(=O)N(C2)CC)CC1
• Canonical SMILES: CCN1CC2(OC1=O)CCN(CC2)Cc1[nH]c2c(c1C)cccc2
• InChI: InChI=1S/C19H25N3O2/c1-3-22-13-19(24-18(22)23)8-10-21(11-9-19)12-17-14(2)15-6-4-5-7-16(15)20-17/h4-7,20H,3,8-13H2,1-2H3
• InChIKey: BBCCNSIKSAWZQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-8-[(3-methyl-1H-indol-2-yl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-ethyl-8-[(3-methyl-1H-indol-2-yl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-ethyl-8-[(3-methyl-1H-indol-2-yl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 16.766685
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.41919348
• LogD (pH = 7.4): 1.3373239
• Log P: 2.4288704
• 摩尔折射率: 94.621 cm^3
• 极化性: 37.68527 Å^3
• 极化表面积: 48.57 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.91
• LOG S: -3.06
• 极化表面积: 48.57 Å^2
• 可自由旋转的化学键: 3